[1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate

C28H34F3N5O5 — CID 66915722

IUPAC[1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(NC(C)(C)C)OC(=O)C(F)(F)F
InChIInChI=1S/C28H34F3N5O5/c1-16(2)19-9-8-18(36-23(38)27(6,7)35(25(36)40)15-17-10-12-32-13-11-17)14-20(19)33-21(37)22(34-26(3,4)5)41-24(39)28(29,30)31/h8-14,16,22,34H,15H2,1-7H3,(H,33,37)
InChIKeyNZLQJGHVXMJTNV-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.71
Rot. Bonds8

About [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66915722) has the molecular formula C28H34F3N5O5 and a molecular weight of 577.60 g/mol. Its IUPAC name is [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID66915722
Molecular FormulaC28H34F3N5O5
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC Name[1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(NC(C)(C)C)OC(=O)C(F)(F)F
InChIInChI=1S/C28H34F3N5O5/c1-16(2)19-9-8-18(36-23(38)27(6,7)35(25(36)40)15-17-10-12-32-13-11-17)14-20(19)33-21(37)22(34-26(3,4)5)41-24(39)28(29,30)31/h8-14,16,22,34H,15H2,1-7H3,(H,33,37)
InChIKeyNZLQJGHVXMJTNV-UHFFFAOYSA-N
XLogP4.71
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66915722) is [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate is CC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(NC(C)(C)C)OC(=O)C(F)(F)F.
What is the InChIKey of [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is NZLQJGHVXMJTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5/c1-16(2)19-9-8-18(36-23(38)27(6,7)35(25(36)40)15-17-10-12-32-13-11-17)14-20(19)33-21(37)22(34-26(3,4)5)41-24(39)28(29,30)31/h8-14,16,22,34H,15H2,1-7H3,(H,33,37).
What are the key properties of [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 577.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66915722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).